Basic information
- CAS
6320-02-1- Standard SMILES
Sc1ccccc1Br- InChIKey
YUQUNWNSQDULTI-UHFFFAOYSA-N- Molecular formula
- C6H5BrS
- Average molar mass
- 189.07 g/mol
- Monoisotopic mass
- 187.92953326
Names & identifiers
- Preferred name
- 2-Bromobenzenethiol
- IUPAC
- 2-bromobenzenethiol
- English name
- 2-Bromothiophenol
- Molecular formula
- C6H5BrS
- Molecular weight
- 189.07
Names & synonyms
2-Bromothiophenol2-BromobenzenethiolBenzenethiol, 2-bromo-2-bromobenzene-1-thiolCD6P4XJ7FQ2-BROMOPHENYLTHIOLNSC-32016DTXSID3064229YUQUNWNSQDULTI-UHFFFAOYSA-EINECS 228-665-4NSC 32016RefChem:85848
Show more names
2-bromo-benzenethio2-Bromo Thiophenole2-Bromothiophenol97%2-Bromothiophenol 97%Benzenethiol, o-bromo-
DTXCID1043756228-665-4InChI=1/C6H5BrS/c7-5-3-1-2-4-6(5)8/h1-4,8HYUQUNWNSQDULTI-UHFFFAOYSA-N6320-02-1o-Bromothiophenolo-Bromobenzenethiol2-Bromo-benzenethiol
Database identifiers
- CAS
6320-02-1- PubChem CID
- 80598
- DTXSID
DTXSID3064229- ChEMBL
CHEMBL119957- UNII
- CD6P4XJ7FQ
- EC Number
- 228-665-4
- Nikkaji
- J92.443A
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 74.9
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Physicochemical properties
- Melting point
- 220 · 220-222 °C(Solv: isopropanol (67-63-0))
- Boiling point
- 128 · 128-130 °C/25 mmHg (lit.)
- Density
- 1.573 g/mL · 1.573 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.635(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- form
- Liquid
- pka
- 5.9 · 5.90±0.43(Predicted)
- Specific Gravity
- 1.573 · 1.573
- color
- colorless to very deep yellow
- Sensitive
- Stench
- BRN
- 2039769 · 2039769
- InChI
- 1S/C6H5BrS/c7-5-3-1-2-4-6(5)8/h1-4,8H
- InChIKey
- YUQUNWNSQDULTI-UHFFFAOYSA-N
- SMILES
- Sc1ccccc1Br
- CAS DataBase Reference
- 6320 · 6320-02-1(CAS DataBase Reference)
- FDA UNII
- 6 P4XJ7FQ · CD6P4XJ7FQ
- NIST Chemistry Reference
- 2 · 2-Bromothiophenol(6320-02-1)
- EPA Substance Registry System
- 2 · Benzenethiol, 2-bromo- (6320-02-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P310-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-7/9
- RIDADR
- 2922 · UN2922
- WGK Germany
- 3 · 3
- F
- 10 · 10-13-23
- Hazard Note
- Irritant/Stench
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29309070 · 29309070
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralEye · Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (14.9%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (14.9%)
Safety data
- F
- 10-13-23
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN2922
- hs_code
- 29309070
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- hazard_note
- Irritant/Stench
- safety_code
- 26-36-7/9
- hazard_class
- 8
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H301-H315-H319-H335
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P310-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenethiol, 2-bromo-: INACTIVE
Applications
Uses2-Bromothiophenol (2-Bromobenzenethiol) reacts with 4-(4-bromo-3-nitro-phenyl)morpholine to form nitro-sulphide.
General Description2-Bromothiophenol (2-Bromobenzenethiol) reacts with 4-(4-bromo-3-nitro-phenyl)morpholine to form nitro-sulphide.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
118 records
Compound notes
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